Molecule card · MolClass #14061

3186510

3186510: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 14061
InChIKey: XTJIDURDDQAWIH-LEAFIULHSA-N
Canonical SMILES: C=CCC2(N=C(OC2(c1ccccc1(N=[N+]=[N-])))c3ccc(cc3)OCCCO)(C(=O)NCCN4CCOCC4)
Standard InChI: InChI=1S/C28H34N6O5/c1-2-12-28(27(36)30-13-14-34-15-19-37-20-16-34)25(23-6-3-4-7-24(23)32-33-29)39-26(31-28)21-8-10-22(11-9-21)38-18-5-17-35/h2-4,6-11,25,35H,1,5,12-20H2,(H,30,36)/t25-,28-/m1/s1
Stored Murcko scaffold: N1=C(OC(c2ccccc2)C1[CH]NCCN3CCOCC3)c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

3187370#13945
3187100#13946
3068610#14003
3186513#14063
3186583#14079
3187381#14137
3187006#14139
3187203#14165

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.946; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3186510